GENERAL INFO

Title: (3,1,0)_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/311816
Program: vasp 5.4.1
Author: Mates Torres, Eric
Formula: Mg56O112Si28
Calculation type: Geometry optimization
Functional: PBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.05
ISMEAR: 0
LDIPOL: F
IDIPOL: 0
NELECT: 1232.0000
ENCUT: 500.00
EDIFF: 0.1E-05
EDIFFG: -.1E-01
POTIM: 0.0300

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 10.2581176
b = 18.6710277
c = 32.4038944
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Mg 8.000
O 6.000
Si 4.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 10.2581176
b = 18.6710277
c = 32.4038944
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Mg 8.000
O 6.000
Si 4.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

MOLECULAR INFO

Kpoint list

Scheme - Gamma

1 1 1
0 0 0

JOB |

Gibbs energy: -1323.30802086 eV
E0: -1323.30802086 eV
dE: 0.0002411223 eV
E-fermi: -2.4938 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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